renamed "oplsaa2023.lt" -> "oplsaa2024.lt". I just realized that the OPLS paper where the parameters were taken was formally published in 2024, not 2023. I made the mistake because google-scholar incorrectly reported it as a 2023 paper. I named the file "oplsaa2023.lt" recently (36 hours ago). Hopefully changing it to "oplsaa2024.lt" now will not cause problems for many people. (Presumably this change will only affect people who downloaded moltemplate in the last 36 hours.) My apologies for anyone who was affected! I will not change it again.

Author: jewettaij

doc/moltemplate_manual_src/moltemplate_manual.tex

@@ -2613,7 +2613,7 @@ \subsection{Bonded interactions \textit{by type}}
 commands,
 as well as force field parameters and related atom type properties.
 It's also a good idea to store force-field objects in a separate file
-(eg ``forcefield.lt'', ``oplsaa2023.lt'', ``gaff2.lt'', ``compass.lt'', etc...)
+(eg ``forcefield.lt'', ``oplsaa2024.lt'', ``gaff2.lt'', ``compass.lt'', etc...)
 so that these rules and parameters can be be applied to different molecules
 more easily (by using the \textit{import} command to load the file when needed).
 
@@ -2905,7 +2905,7 @@ \subsection{``In Charges''}
   %Some force fields (such as the current implementation of OPLSAA and LOPLSAA)
   %assign atom charge according to atom type.
 For example, here is an excerpt
-from the ``loplsaa2023.lt'' file (on 2020-8-09):
+from the ``loplsaa2024.lt'' file (on 2020-8-09):
 \begin{verbatim}
 write_once("In Charges") {
   set type @atom:80L charge -0.222 # "Alkane CH3- (LOPLS)"
@@ -2983,7 +2983,7 @@ \subsection{``Data Charge By Bond''}
 
 \subsection{The \textit{force\_fields} directory}
 \label{sec:moltemplate_path}
-Files containing popular force fields (like ``oplsaa2023.lt'' and ``gaff2.lt'')
+Files containing popular force fields (like ``oplsaa2024.lt'' and ``gaff2.lt'')
 and molecule models (like ``spce.lt'') are stored in the ``force\_fields/''
 subdirectory distributed with moltemplate.  (This directory is included when
 you download moltemplate using either git or pip.)
@@ -3088,7 +3088,7 @@ \subsection{Extending an existing force field}
 \end{verbatim}
 
 Incidentally, this is how the LOPLS force field was implemented.
-See \href{https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/loplsaa2023.lt}{\tt loplsaa2023.lt}.
+See \href{https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/loplsaa2024.lt}{\tt loplsaa2024.lt}.
 
 
 \textit{
@@ -4632,7 +4632,7 @@ \subsubsection{Multiple inheritance:}
 \textit{multiple} different force-field parents:
 \begin{verbatim}
 import "trappe1998.lt"
-import "oplsaa2023.lt"
+import "oplsaa2024.lt"
 
 Butane inherits TraPPE OPLSAA {
   ...

examples/all_atom/force_field_AMBER/benzene/README.md

@@ -22,7 +22,7 @@ Benzene inherits GAFF2 { ... }    # (see "benzene.lt")
 
 ### *WARNING: The atomic charges in this examples are not correct*
 
-The AMBER for field does not include charge information.  (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2023.lt" file](../../../../moltemplate/force_fields/oplsaa2023.lt).  Do not do this!)
+The AMBER for field does not include charge information.  (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2024.lt" file](../../../../moltemplate/force_fields/oplsaa2024.lt).  Do not do this!)
 
 The generation of atomic partial charges requires 3rd party software.
 

examples/all_atom/force_field_AMBER/ethylene+benzene/README.md

@@ -12,7 +12,7 @@ The number of molecules, positions, and simulation box size can be controlled by
 
 ### *WARNING: The atomic charges in this examples are not correct*
 
-The AMBER for field does not include charge information.  (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2023.lt" file](../../../../moltemplate/force_fields/oplsaa2023.lt).  Do not do this!)
+The AMBER for field does not include charge information.  (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2024.lt" file](../../../../moltemplate/force_fields/oplsaa2024.lt).  Do not do this!)
 
 The generation of atomic partial charges requires 3rd party software.
 

examples/all_atom/force_field_AMBER/hexadecane/README.md

@@ -11,7 +11,7 @@ The number of molecules and simulation box size can be controlled by editing the
 
 ### *WARNING: The atomic charges in this examples are not correct*
 
-The AMBER for field does not include charge information.  (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2023.lt" file](../../../../moltemplate/force_fields/oplsaa2023.lt).  Do not do this!)
+The AMBER for field does not include charge information.  (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2024.lt" file](../../../../moltemplate/force_fields/oplsaa2024.lt).  Do not do this!)
 
 The generation of atomic partial charges requires 3rd party software.
 

examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.md

@@ -18,7 +18,7 @@ The number of molecules, positions, and simulation box size can be controlled by
 
 ### *WARNING: The atomic charges in this examples are not correct*
 
-The AMBER for field does not include charge information.  (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2023.lt" file](../../../../moltemplate/force_fields/oplsaa2023.lt).  Do not do this!)
+The AMBER for field does not include charge information.  (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2024.lt" file](../../../../moltemplate/force_fields/oplsaa2024.lt).  Do not do this!)
 
 The generation of atomic partial charges requires 3rd party software.
 

examples/all_atom/force_field_COMPASS/butane/moltemplate_files/butane.lt

@@ -30,12 +30,7 @@ Butane inherits COMPASS {
 
 
 
-######### (scratchwork calculations for the atomic coordinates) #########
+#### (scratchwork calculations for the horizontal distance between carbons) ####
 # Lcc = 1.5350 # length of the C-C bond (Sp3)
-# Lch = 1.0930 # length of the C-H bond
 # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle)
 # DeltaXc = Lcc*sin(theta/2)  # = 1.2533222517240594
-# DeltaYc = Lcc*cos(theta/2)  # = 0.8862326632060754
-#                             # 0.5*DeltaYc = 0.4431163316030377
-# DeltaZh = Lch*sin(theta/2)  # = 0.8924307629540046
-# DeltaYh = Lch*cos(theta/2)  # = 0.6310438442242609

examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/README.md

@@ -46,7 +46,7 @@ The number of molecules, positions, and simulation box size can be controlled by
 
 In this example, atomic charge for OPLSAA atoms is determined by @atom type
 *(...according to a lookup table located at the beginning of the
-["oplsaa2023.lt"](../../../../moltemplate/force_fields/oplsaa2023.lt) file)*.
+["oplsaa2024.lt"](../../../../moltemplate/force_fields/oplsaa2024.lt) file)*.
 *(Any atomic charges listed in the "Data Atoms" section of your molecules'
 LT files will be ignored.)*
 **These charges can be overridden.**

examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/moltemplate_files/NIPAM.lt

@@ -1,7 +1,7 @@
-# The oplsaa2023.lt file contains force-field parameters, atom type definitions,
+# The oplsaa2024.lt file contains force-field parameters, atom type definitions,
 # partial charges, masses and bond-angle rules for the atoms in your system.
 
-import oplsaa2023.lt
+import oplsaa2024.lt
 
 # It defines these atom types used below:
 # atom-type charge mass btype epsilon sigma description
@@ -43,7 +43,7 @@ NIPAM_monomer inherits OPLSAA {
     $atom:h11  $mol:...  @atom:60   0.0     0.548305   0.372184   1.038367
   }
 
-  # (Charges are defined in oplsaa2023.lt and can be omitted. Leave them as 0.0)
+  # (Charges are defined in oplsaa2024.lt and can be omitted. Leave them as 0.0)
   #
   # The "..." in "$mol:..." tells moltemplate that this monomer may be part
   # of a larger molecule, and (if so) to associate the larger parent object's 

examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/moltemplate_files/NIPAM_polymer_10mer.lt

@@ -1,4 +1,4 @@
-import oplsaa2023.lt  # defines OPLSAA
+import oplsaa2024.lt  # defines OPLSAA
 import NIPAM.lt       # defines NIPAM_monomer, NIPAM_begin, NIPAM_end
 
 

examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/moltemplate_files/ca++.lt

@@ -1,7 +1,7 @@
-# The oplsaa2023.lt file contains force-field parameters, atom type definitions,
+# The oplsaa2024.lt file contains force-field parameters, atom type definitions,
 # partial charges, masses and bond-angle rules for the atoms in your system.
 
-import oplsaa2023.lt
+import oplsaa2024.lt
 
 
 # It defines this atom type used below: